3H-azepine-6-carbonitrile

C7H6N2 — CID 57204186

IUPAC3H-azepine-6-carbonitrile
SMILESN#CC1=CN=CCC=C1
InChIInChI=1S/C7H6N2/c8-5-7-3-1-2-4-9-6-7/h1,3-4,6H,2H2
InChIKeyDAAVFASOYOHPMO-UHFFFAOYSA-N
MW118.14 g/mol
LogP1.42
Rot. Bonds

About 3H-azepine-6-carbonitrile

3H-azepine-6-carbonitrile (PubChem CID 57204186) has the molecular formula C7H6N2 and a molecular weight of 118.14 g/mol. Its IUPAC name is 3H-azepine-6-carbonitrile.

Molecular Properties

Compound Name3H-azepine-6-carbonitrile
PubChem CID57204186
Molecular FormulaC7H6N2
Molecular Weight118.14 g/mol
Exact Mass118.05
IUPAC Name3H-azepine-6-carbonitrile
SMILESN#CC1=CN=CCC=C1
InChIInChI=1S/C7H6N2/c8-5-7-3-1-2-4-9-6-7/h1,3-4,6H,2H2
InChIKeyDAAVFASOYOHPMO-UHFFFAOYSA-N
XLogP1.42
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.14
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3H-azepine-6-carbonitrile?
The IUPAC name of 3H-azepine-6-carbonitrile (CID 57204186) is 3H-azepine-6-carbonitrile.
What is the SMILES notation for 3H-azepine-6-carbonitrile?
The canonical SMILES for 3H-azepine-6-carbonitrile is N#CC1=CN=CCC=C1.
What is the InChIKey of 3H-azepine-6-carbonitrile?
The InChIKey is DAAVFASOYOHPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2/c8-5-7-3-1-2-4-9-6-7/h1,3-4,6H,2H2.
What are the key properties of 3H-azepine-6-carbonitrile?
3H-azepine-6-carbonitrile has a molecular weight of 118.14 g/mol, XLogP of 1.42, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-azepine-6-carbonitrile is sourced from PubChem (CID 57204186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).